The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury(II): A molecular dynamics study

Molecular dynamics simulations revealed the unbiased passage of a glycerol molecule from the extracellular to cytosolic side of human aquaglyceroporin-3. Moreover, the binding of Hg2 + to the Cys40 residue leads to a collapse of the aromatic/arginine selectivity filter, blocking the passage of both glycerol and water.234